Information card for entry 7229062

Structure parameters

• Formula: C6 H25 N3 O9 P2
• Calculated formula: C6 H25 N3 O9 P2
• SMILES: P(=O)([O-])([O-])C(P(=O)(O)[O-])(O)CCC[NH3+].O.O.[NH3+]CC[NH3+]
• Title of publication: Recurrent supramolecular scenarios within complex 3-D hydrogen bond networks derived from organic ammonium salts of (4-amino-1-hydroxybutylidine)-1,1-bisphosphonic acid.
• Authors of publication: Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter Courtney; Greenhill, Neil B.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.8351 ± 0.0002 Å
• b: 11.5516 ± 0.0003 Å
• c: 28.2122 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2879.32 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No